CID 45792588

1,4-thiazepane 1,1-dioxide

Structural Information

Molecular Formula
C5H11NO2S
SMILES
C1CNCCS(=O)(=O)C1
InChI
InChI=1S/C5H11NO2S/c7-9(8)4-1-2-6-3-5-9/h6H,1-5H2
InChIKey
MFLNNERJBPIKMN-UHFFFAOYSA-N
Compound name
1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

149.05106 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05834 125.8
[M+Na]+ 172.04028 133.6
[M+NH4]+ 167.08488 134.3
[M+K]+ 188.01422 127.2
[M-H]- 148.04378 125.7
[M+Na-2H]- 170.02573 131.3
[M]+ 149.05051 127.2
[M]- 149.05161 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe